Gl. Liang et al., GAUCHE DEFECTS, POSITIONAL DISORDER, DISLOCATIONS, AND SLIP PLANES INCRYSTALS OF LONG METHYLENE SEQUENCES, Journal of physical chemistry, 98(45), 1994, pp. 11739-11744
Conformational disorder in crystals of long methylene sequences in the
form of gauche defects has been studied in the last few years in our
laboratory by using large-scale molecular dynamics stimulations. The d
istribution of gauche defects within crystals simulated under differen
t conditions and temperatures has been extracted and is shown to depen
d mainly on temperature and to some degree on external constraints. Th
e crystal surfaces, and especially those that contain chain ends, have
a higher probability for conformational disorder. The results supplem
ent available experimental data and provide atomistic details about th
is dynamic disorder. Plastic deformation could be produced by letting
a compressed crystal expand in one direction. Positional disorder, dis
locations, and slip planes were produced in this process and are detai
led.